CID 463286

Bdbm679

Structural Information

Molecular Formula
C35H54N4O9
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=C(C=C2)OCCOC(=O)N(C)C)NC(=O)OC(C)(C)C)O)O
InChI
InChI=1S/C35H54N4O9/c1-34(2,3)47-31(42)37-27(20-24-12-10-9-11-13-24)29(40)22-36-23-30(41)28(38-32(43)48-35(4,5)6)21-25-14-16-26(17-15-25)45-18-19-46-33(44)39(7)8/h9-17,27-30,36,40-41H,18-23H2,1-8H3,(H,37,42)(H,38,43)/t27-,28-,29+,30+/m0/s1
InChIKey
HGZGSIWZDXBMDK-VZNYXHRGSA-N
Compound name
2-[4-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenoxy]ethyl N,N-dimethylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

674.3891 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.39638 233.9
[M+Na]+ 697.37832 248.1
[M-H]- 673.38182 247.5
[M+NH4]+ 692.42292 246.9
[M+K]+ 713.35226 242.2
[M+H-H2O]+ 657.38636 233.9
[M+HCOO]- 719.38730 231.2
[M+CH3COO]- 733.40295 281.7
[M+Na-2H]- 695.36377 225.1
[M]+ 674.38855 229.5
[M]- 674.38965 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe